#------------------------------------------------------------------------------ #$Date: 2020-02-04 22:28:00 +0200 (Tue, 04 Feb 2020) $ #$Revision: 247694 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/23/96/7239602.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_7239602 loop_ _publ_author_name 'Li, Bin' 'Yan, Qing-Qing' 'Xu, Zhi-Qiang' 'Xu, Ying-Bo' 'Yong, Guo-Ping' _publ_section_title ; Tuning the interpenetration of metal--organic frameworks through changing ligand functionality: effect on gas adsorption properties ; _journal_issue 3 _journal_name_full CrystEngComm _journal_page_first 506 _journal_paper_doi 10.1039/C9CE01309A _journal_volume 22 _journal_year 2020 _chemical_absolute_configuration ad _chemical_formula_sum 'C48 H28 Co N6 O4' _chemical_formula_weight 811.69 _space_group_crystal_system orthorhombic _space_group_IT_number 43 _space_group_name_Hall 'F 2 -2d' _space_group_name_H-M_alt 'F d d 2' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2013 _audit_update_record ; 2019-04-29 deposited with the CCDC. 2019-11-28 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 51.7838(17) _cell_length_b 28.8494(13) _cell_length_c 6.2810(2) _cell_measurement_reflns_used 8047 _cell_measurement_temperature 291(2) _cell_measurement_theta_max 70.9540 _cell_measurement_theta_min 4.5810 _cell_volume 9383.4(6) _computing_cell_refinement 'CrysAlisPro (Rigaku OD, 2015)' _computing_data_collection 'CrysAlisPro (Rigaku OD, 2015)' _computing_data_reduction 'CrysAlisPro (Rigaku OD, 2015)' _computing_molecular_graphics 'Ortep-3 (L. J. Farrugia, 2001)' _computing_publication_material SHELXL-97 _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS-2013 (Sheldrick, 1997)' _diffrn_ambient_temperature 291(2) _diffrn_detector_area_resol_mean 5.2169 _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.993 _diffrn_measurement_device_type 'SuperNova, Dual, Cu at zero, AtlasS2' _diffrn_measurement_method '\w scans' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0581 _diffrn_reflns_av_unetI/netI 0.0348 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.993 _diffrn_reflns_limit_h_max 62 _diffrn_reflns_limit_h_min -61 _diffrn_reflns_limit_k_max 34 _diffrn_reflns_limit_k_min -35 _diffrn_reflns_limit_l_max 7 _diffrn_reflns_limit_l_min -5 _diffrn_reflns_number 15206 _diffrn_reflns_point_group_measured_fraction_full 0.744 _diffrn_reflns_point_group_measured_fraction_max 0.732 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 71.318 _diffrn_reflns_theta_min 3.414 _diffrn_source 'micro-focus sealed X-ray tube' _exptl_absorpt_coefficient_mu 3.239 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.68624 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour purple _exptl_crystal_density_diffrn 1.149 _exptl_crystal_description block _exptl_crystal_F_000 3336 _exptl_crystal_size_max 0.280 _exptl_crystal_size_mid 0.220 _exptl_crystal_size_min 0.210 _platon_squeeze_details ; ; _refine_diff_density_max 0.537 _refine_diff_density_min -0.450 _refine_diff_density_rms 0.090 _refine_ls_abs_structure_details ; Classical Flack method preferred over Parsons because s.u. lower. ; _refine_ls_abs_structure_Flack 0.019(6) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.061 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 267 _refine_ls_number_reflns 3325 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.061 _refine_ls_R_factor_all 0.0623 _refine_ls_R_factor_gt 0.0611 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1360P)^2^+12.9539P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1817 _refine_ls_wR_factor_ref 0.1834 _reflns_Friedel_coverage 0.343 _reflns_Friedel_fraction_full 0.433 _reflns_Friedel_fraction_max 0.414 _reflns_number_gt 3192 _reflns_number_total 3325 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c9ce01309a2.cif _cod_data_source_block 1 _cod_depositor_comments 'Adding full bibliography for 7239602--7239604.cif.' _cod_database_code 7239602 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.464 _shelx_estimated_absorpt_t_max 0.550 _shelxl_version_number 2013-4 _shelx_res_file ; TITL lb-181107_a.res in Fdd2 CELL 1.54184 51.7838 28.8494 6.2810 90.000 90.000 90.000 ZERR 8.00 0.0017 0.0013 0.0002 0.000 0.000 0.000 LATT -4 SYMM - X, - Y, Z SYMM 1/4 + X, 1/4 - Y, 1/4 + Z SYMM 1/4 - X, 1/4 + Y, 1/4 + Z SFAC C H N O CO UNIT 384 224 48 32 8 MERG 2 MORE -1 FMAP 2 53 53 PLAN 20 SIZE 0.21 0.22 0.28 ACTA BOND $H CONF L.S. 10 WGHT 0.136000 12.953900 FVAR 1.72692 CO1 5 0.250000 0.250000 0.528770 10.50000 0.01829 0.04748 = 0.03585 0.00000 0.00000 0.00485 O1 4 0.482062 0.458102 1.074936 11.00000 0.03784 0.06125 = 0.05404 -0.00541 0.00133 -0.02044 N2 3 0.354465 0.264594 0.572316 11.00000 0.02916 0.04932 = 0.04182 -0.00226 -0.00361 -0.00387 O2 4 0.472119 0.428660 1.389685 11.00000 0.04739 0.07927 = 0.04548 -0.00733 -0.00865 -0.01762 N1 3 0.277275 0.280169 0.720865 11.00000 0.02398 0.05344 = 0.04831 -0.00378 0.00232 0.00011 C6 1 0.349398 0.290491 0.740398 11.00000 0.02388 0.04763 = 0.04377 -0.00312 -0.00265 -0.00290 C2 1 0.321903 0.293770 0.809244 11.00000 0.02675 0.05416 = 0.04077 -0.00488 0.00062 -0.00356 C21 1 0.450651 0.398034 1.085155 11.00000 0.02954 0.04692 = 0.04465 -0.00545 -0.00342 -0.01047 C10 1 0.379060 0.260783 0.508160 11.00000 0.03420 0.04155 = 0.04118 -0.00327 -0.00201 -0.00220 C11 1 0.383521 0.231472 0.315578 11.00000 0.03467 0.04569 = 0.03869 -0.00302 0.00306 -0.00141 C12 1 0.363029 0.218423 0.186379 11.00000 0.03738 0.05289 = 0.05541 -0.00629 0.00020 -0.00459 AFIX 43 H12 2 0.346351 0.227331 0.223025 11.00000 -1.20000 AFIX 0 C7 1 0.368537 0.314769 0.853051 11.00000 0.03213 0.04529 = 0.04221 -0.00381 -0.00300 -0.00580 AFIX 43 H7 2 0.364219 0.332714 0.970789 11.00000 -1.20000 AFIX 0 C1 1 0.302611 0.279003 0.670535 11.00000 0.02620 0.05298 = 0.04288 -0.00894 0.00133 0.00203 AFIX 43 H1 2 0.307390 0.267842 0.537332 11.00000 -1.20000 AFIX 0 C8 1 0.394083 0.311509 0.785442 11.00000 0.02605 0.04188 = 0.04567 0.00427 -0.00452 -0.00696 C24 1 0.469442 0.430111 1.194562 11.00000 0.02641 0.05076 = 0.04910 -0.00550 0.00306 -0.00566 C9 1 0.399302 0.283437 0.610251 11.00000 0.02987 0.04826 = 0.04832 -0.00161 0.00573 -0.00535 AFIX 43 H9 2 0.416160 0.279863 0.561923 11.00000 -1.20000 AFIX 0 C20 1 0.453320 0.385407 0.874229 11.00000 0.03600 0.06406 = 0.04464 -0.00209 0.00577 -0.01605 AFIX 43 H20 2 0.467023 0.397086 0.794976 11.00000 -1.20000 AFIX 0 C22 1 0.429802 0.381377 1.200590 11.00000 0.03969 0.06296 = 0.03749 0.00024 0.00396 -0.01712 AFIX 43 H22 2 0.427894 0.389635 1.342848 11.00000 -1.20000 AFIX 0 C23 1 0.411819 0.352565 1.105710 11.00000 0.03346 0.06986 = 0.03958 -0.00186 0.00151 -0.01874 AFIX 43 H23 2 0.397790 0.341975 1.184319 11.00000 -1.20000 AFIX 0 C18 1 0.414480 0.339314 0.894846 11.00000 0.03028 0.04530 = 0.04174 -0.00091 0.00225 -0.01003 C5 1 0.270467 0.296652 0.911199 11.00000 0.03000 0.06880 = 0.04821 -0.00635 0.00377 0.00343 AFIX 43 H5 2 0.253014 0.298581 0.944945 11.00000 -1.20000 AFIX 0 C14 1 0.391709 0.177719 -0.047610 11.00000 0.06012 0.05073 = 0.04685 0.00070 0.00749 -0.00568 N3 3 0.399067 0.127502 -0.382748 11.00000 0.11516 0.07693 = 0.06198 -0.02173 0.02311 -0.00541 C13 1 0.366906 0.192603 0.005423 11.00000 0.05488 0.05304 = 0.05079 -0.00384 -0.00598 -0.00784 AFIX 43 H13 2 0.353003 0.185055 -0.081653 11.00000 -1.20000 AFIX 0 C19 1 0.435742 0.355415 0.778936 11.00000 0.03718 0.05903 = 0.03892 -0.00790 0.00287 -0.01396 AFIX 43 H19 2 0.438117 0.346090 0.638559 11.00000 -1.20000 AFIX 0 C3 1 0.314159 0.309789 1.010225 11.00000 0.03737 0.07518 = 0.04807 -0.01947 -0.00140 -0.00900 AFIX 43 H3 2 0.326357 0.319557 1.109208 11.00000 -1.20000 AFIX 0 C16 1 0.408221 0.215942 0.265927 11.00000 0.03441 0.09529 = 0.07151 -0.03495 -0.00102 -0.00184 AFIX 43 H16 2 0.422089 0.223263 0.353799 11.00000 -1.20000 AFIX 0 C4 1 0.288286 0.310840 1.058731 11.00000 0.03886 0.08406 = 0.04549 -0.01708 -0.00051 0.00053 AFIX 43 H4 2 0.282872 0.321179 1.191680 11.00000 -1.20000 AFIX 0 C17 1 0.395837 0.149917 -0.236733 11.00000 0.08046 0.05710 = 0.05415 -0.00403 0.00585 -0.00608 C15 1 0.412079 0.188983 0.081140 11.00000 0.05026 0.09678 = 0.07032 -0.02821 0.01079 0.00007 AFIX 43 H15 2 0.428595 0.178794 0.046613 11.00000 -1.20000 AFIX 0 HKLF 4 REM lb-181107_a.res in Fdd2 REM R1 = 0.0611 for 3192 Fo > 4sig(Fo) and 0.0623 for all 3325 data REM 267 parameters refined using 1 restraints END WGHT 0.1359 13.0645 REM Highest difference peak 0.537, deepest hole -0.450, 1-sigma level 0.090 Q1 1 0.4614 0.2346 0.6525 11.00000 0.05 0.54 Q2 1 0.4824 0.1826 -0.1294 11.00000 0.05 0.46 Q3 1 0.4701 0.2566 0.0383 11.00000 0.05 0.42 Q4 1 0.4721 0.2079 -0.2504 11.00000 0.05 0.35 Q5 1 0.4524 0.2301 0.6591 11.00000 0.05 0.35 Q6 1 0.4803 0.2611 0.0093 11.00000 0.05 0.35 Q7 1 0.4895 0.1721 0.0506 11.00000 0.05 0.34 Q8 1 0.4628 0.2620 0.3726 11.00000 0.05 0.34 Q9 1 0.2767 0.3983 1.4171 11.00000 0.05 0.31 Q10 1 0.4715 0.2701 0.2166 11.00000 0.05 0.30 Q11 1 0.4753 0.1935 -0.1321 11.00000 0.05 0.29 Q12 1 0.4783 0.2833 0.1550 11.00000 0.05 0.29 Q13 1 0.2989 0.3597 0.6074 11.00000 0.05 0.27 Q14 1 0.4957 0.3173 1.3604 11.00000 0.05 0.26 Q15 1 0.4596 0.4168 0.6446 11.00000 0.05 0.26 Q16 1 0.3508 0.1848 0.3283 11.00000 0.05 0.24 Q17 1 0.4889 0.4107 1.1732 11.00000 0.05 0.24 Q18 1 0.3266 0.2126 -0.2656 11.00000 0.05 0.23 Q19 1 0.4499 0.4619 0.9207 11.00000 0.05 0.23 Q20 1 0.5023 0.4562 1.1940 11.00000 0.05 0.23 ; _shelx_res_checksum 18979 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z' 'x+1/4, -y+1/4, z+1/4' '-x+1/4, y+1/4, z+1/4' 'x, y+1/2, z+1/2' '-x, -y+1/2, z+1/2' 'x+1/4, -y+3/4, z+3/4' '-x+1/4, y+3/4, z+3/4' 'x+1/2, y, z+1/2' '-x+1/2, -y, z+1/2' 'x+3/4, -y+1/4, z+3/4' '-x+3/4, y+1/4, z+3/4' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, z' 'x+3/4, -y+3/4, z+1/4' '-x+3/4, y+3/4, z+1/4' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy Co1 Co 0.2500 0.2500 0.52877(19) 0.0339(3) Uani 1 2 d S T P O1 O 0.48206(7) 0.45810(13) 1.0749(7) 0.0510(9) Uani 1 1 d . . . N2 N 0.35447(7) 0.26459(14) 0.5723(7) 0.0401(9) Uani 1 1 d . . . O2 O 0.47212(8) 0.42866(16) 1.3897(7) 0.0574(10) Uani 1 1 d . . . N1 N 0.27728(7) 0.28017(15) 0.7209(8) 0.0419(10) Uani 1 1 d . . . C6 C 0.34940(9) 0.29049(16) 0.7404(8) 0.0384(10) Uani 1 1 d . . . C2 C 0.32190(9) 0.29377(17) 0.8092(9) 0.0406(10) Uani 1 1 d . . . C21 C 0.45065(9) 0.39803(16) 1.0852(9) 0.0404(10) Uani 1 1 d . . . C10 C 0.37906(9) 0.26078(15) 0.5082(9) 0.0390(11) Uani 1 1 d . . . C11 C 0.38352(9) 0.23147(16) 0.3156(9) 0.0397(10) Uani 1 1 d . . . C12 C 0.36303(10) 0.21842(18) 0.1864(11) 0.0486(12) Uani 1 1 d . . . H12 H 0.3464 0.2273 0.2230 0.058 Uiso 1 1 calc R U . C7 C 0.36854(9) 0.31477(16) 0.8531(9) 0.0399(10) Uani 1 1 d . . . H7 H 0.3642 0.3327 0.9708 0.048 Uiso 1 1 calc R U . C1 C 0.30261(9) 0.27900(16) 0.6705(9) 0.0407(10) Uani 1 1 d . . . H1 H 0.3074 0.2678 0.5373 0.049 Uiso 1 1 calc R U . C8 C 0.39408(8) 0.31151(14) 0.7854(9) 0.0379(10) Uani 1 1 d . . . C24 C 0.46944(9) 0.43011(17) 1.1946(10) 0.0421(11) Uani 1 1 d . . . C9 C 0.39930(9) 0.28344(16) 0.6103(9) 0.0421(11) Uani 1 1 d . . . H9 H 0.4162 0.2799 0.5619 0.051 Uiso 1 1 calc R U . C20 C 0.45332(10) 0.38541(19) 0.8742(10) 0.0482(12) Uani 1 1 d . . . H20 H 0.4670 0.3971 0.7950 0.058 Uiso 1 1 calc R U . C22 C 0.42980(10) 0.38138(19) 1.2006(9) 0.0467(12) Uani 1 1 d . . . H22 H 0.4279 0.3896 1.3428 0.056 Uiso 1 1 calc R U . C23 C 0.41182(10) 0.3526(2) 1.1057(9) 0.0476(12) Uani 1 1 d . . . H23 H 0.3978 0.3420 1.1843 0.057 Uiso 1 1 calc R U . C18 C 0.41448(9) 0.33931(16) 0.8948(9) 0.0391(10) Uani 1 1 d . . . C5 C 0.27047(10) 0.2967(2) 0.9112(10) 0.0490(12) Uani 1 1 d . . . H5 H 0.2530 0.2986 0.9449 0.059 Uiso 1 1 calc R U . C14 C 0.39171(12) 0.17772(19) -0.0476(10) 0.0526(13) Uani 1 1 d . . . N3 N 0.39907(16) 0.1275(2) -0.3827(12) 0.085(2) Uani 1 1 d . . . C13 C 0.36691(12) 0.19260(19) 0.0054(10) 0.0529(14) Uani 1 1 d . . . H13 H 0.3530 0.1851 -0.0817 0.063 Uiso 1 1 calc R U . C19 C 0.43574(10) 0.35541(18) 0.7789(10) 0.0450(11) Uani 1 1 d . . . H19 H 0.4381 0.3461 0.6386 0.054 Uiso 1 1 calc R U . C3 C 0.31416(11) 0.3098(2) 1.0102(11) 0.0535(14) Uani 1 1 d . . . H3 H 0.3264 0.3196 1.1092 0.064 Uiso 1 1 calc R U . C16 C 0.40822(11) 0.2159(3) 0.2659(13) 0.0671(19) Uani 1 1 d . . . H16 H 0.4221 0.2233 0.3538 0.080 Uiso 1 1 calc R U . C4 C 0.28829(10) 0.3108(2) 1.0587(11) 0.0561(14) Uani 1 1 d . . . H4 H 0.2829 0.3212 1.1917 0.067 Uiso 1 1 calc R U . C17 C 0.39584(15) 0.1499(2) -0.2367(12) 0.0639(16) Uani 1 1 d . . . C15 C 0.41208(13) 0.1890(3) 0.0811(14) 0.072(2) Uani 1 1 d . . . H15 H 0.4286 0.1788 0.0466 0.087 Uiso 1 1 calc R U . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Co1 0.0183(4) 0.0475(5) 0.0359(5) 0.000 0.000 0.0048(4) O1 0.0378(18) 0.0613(18) 0.054(2) -0.0054(18) 0.0013(19) -0.0204(15) N2 0.0292(18) 0.0493(19) 0.042(2) -0.0023(18) -0.0036(18) -0.0039(15) O2 0.047(2) 0.079(2) 0.045(2) -0.007(2) -0.0087(18) -0.0176(18) N1 0.0240(18) 0.053(2) 0.048(3) -0.0038(19) 0.0023(17) 0.0001(15) C6 0.024(2) 0.048(2) 0.044(3) -0.003(2) -0.0027(19) -0.0029(16) C2 0.027(2) 0.054(2) 0.041(3) -0.005(2) 0.001(2) -0.0036(17) C21 0.030(2) 0.047(2) 0.045(3) -0.005(2) -0.003(2) -0.0105(18) C10 0.034(2) 0.042(2) 0.041(3) -0.003(2) -0.002(2) -0.0022(17) C11 0.035(2) 0.046(2) 0.039(3) -0.003(2) 0.003(2) -0.0014(18) C12 0.037(2) 0.053(3) 0.055(3) -0.006(2) 0.000(3) -0.005(2) C7 0.032(2) 0.045(2) 0.042(3) -0.0038(19) -0.003(2) -0.0058(17) C1 0.026(2) 0.053(2) 0.043(3) -0.009(2) 0.001(2) 0.0020(18) C8 0.026(2) 0.0419(19) 0.046(3) 0.004(2) -0.005(2) -0.0070(15) C24 0.026(2) 0.051(2) 0.049(3) -0.006(2) 0.003(2) -0.0057(17) C9 0.030(2) 0.048(2) 0.048(3) -0.002(2) 0.006(2) -0.0053(18) C20 0.036(2) 0.064(3) 0.045(3) -0.002(2) 0.006(2) -0.016(2) C22 0.040(2) 0.063(3) 0.037(3) 0.000(2) 0.004(2) -0.017(2) C23 0.033(2) 0.070(3) 0.040(3) -0.002(2) 0.002(2) -0.019(2) C18 0.030(2) 0.045(2) 0.042(3) -0.001(2) 0.002(2) -0.0100(17) C5 0.030(2) 0.069(3) 0.048(3) -0.006(3) 0.004(2) 0.003(2) C14 0.060(3) 0.051(3) 0.047(3) 0.001(2) 0.007(3) -0.006(2) N3 0.115(5) 0.077(3) 0.062(4) -0.022(3) 0.023(4) -0.005(4) C13 0.055(3) 0.053(3) 0.051(4) -0.004(2) -0.006(3) -0.008(2) C19 0.037(2) 0.059(2) 0.039(3) -0.008(2) 0.003(2) -0.014(2) C3 0.037(3) 0.075(3) 0.048(3) -0.019(3) -0.001(2) -0.009(2) C16 0.034(3) 0.095(4) 0.072(5) -0.035(4) -0.001(3) -0.002(3) C4 0.039(3) 0.084(4) 0.045(3) -0.017(3) -0.001(3) 0.001(2) C17 0.080(4) 0.057(3) 0.054(4) -0.004(3) 0.006(3) -0.006(3) C15 0.050(3) 0.097(5) 0.070(5) -0.028(4) 0.011(3) 0.000(3) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 O1 Co1 O1 99.9(2) 16_544 15_454 O1 Co1 N1 108.34(17) 16_544 . O1 Co1 N1 116.22(17) 15_454 . O1 Co1 N1 116.22(17) 16_544 14 O1 Co1 N1 108.34(17) 15_454 14 N1 Co1 N1 107.9(3) . 14 C24 O1 Co1 104.1(4) . 7 C6 N2 C10 118.4(4) . . C5 N1 C1 118.4(5) . . C5 N1 Co1 119.8(3) . . C1 N1 Co1 121.4(4) . . N2 C6 C7 123.0(4) . . N2 C6 C2 117.2(4) . . C7 C6 C2 119.7(5) . . C1 C2 C3 117.3(4) . . C1 C2 C6 119.0(5) . . C3 C2 C6 123.7(5) . . C20 C21 C22 119.2(4) . . C20 C21 C24 122.3(5) . . C22 C21 C24 118.5(5) . . N2 C10 C9 122.6(5) . . N2 C10 C11 115.9(4) . . C9 C10 C11 121.5(4) . . C12 C11 C16 119.0(5) . . C12 C11 C10 120.6(4) . . C16 C11 C10 120.4(5) . . C13 C12 C11 121.3(5) . . C13 C12 H12 119.4 . . C11 C12 H12 119.4 . . C8 C7 C6 118.9(5) . . C8 C7 H7 120.6 . . C6 C7 H7 120.6 . . N1 C1 C2 122.9(5) . . N1 C1 H1 118.5 . . C2 C1 H1 118.6 . . C7 C8 C9 117.7(4) . . C7 C8 C18 119.7(5) . . C9 C8 C18 122.6(4) . . O2 C24 O1 123.1(5) . . O2 C24 C21 120.3(5) . . O1 C24 C21 116.6(5) . . C10 C9 C8 119.4(4) . . C10 C9 H9 120.3 . . C8 C9 H9 120.3 . . C21 C20 C19 120.8(5) . . C21 C20 H20 119.6 . . C19 C20 H20 119.6 . . C23 C22 C21 120.5(5) . . C23 C22 H22 119.8 . . C21 C22 H22 119.8 . . C22 C23 C18 120.7(5) . . C22 C23 H23 119.6 . . C18 C23 H23 119.6 . . C23 C18 C19 119.0(4) . . C23 C18 C8 121.2(4) . . C19 C18 C8 119.7(5) . . N1 C5 C4 122.3(5) . . N1 C5 H5 118.8 . . C4 C5 H5 118.8 . . C15 C14 C13 119.7(6) . . C15 C14 C17 120.1(6) . . C13 C14 C17 120.1(6) . . C12 C13 C14 119.9(6) . . C12 C13 H13 120.0 . . C14 C13 H13 120.0 . . C20 C19 C18 119.8(5) . . C20 C19 H19 120.1 . . C18 C19 H19 120.1 . . C4 C3 C2 119.0(5) . . C4 C3 H3 120.5 . . C2 C3 H3 120.5 . . C11 C16 C15 119.5(6) . . C11 C16 H16 120.3 . . C15 C16 H16 120.3 . . C5 C4 C3 120.0(6) . . C5 C4 H4 120.0 . . C3 C4 H4 120.0 . . N3 C17 C14 178.9(8) . . C14 C15 C16 120.5(6) . . C14 C15 H15 119.7 . . C16 C15 H15 119.7 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Co1 O1 1.991(4) 16_544 Co1 O1 1.991(4) 15_454 Co1 N1 2.051(4) . Co1 N1 2.051(4) 14 O1 C24 1.282(7) . O1 Co1 1.991(4) 7 N2 C6 1.320(7) . N2 C10 1.340(6) . O2 C24 1.234(7) . N1 C5 1.334(8) . N1 C1 1.350(6) . C6 C7 1.405(7) . C6 C2 1.491(6) . C2 C1 1.392(7) . C2 C3 1.403(8) . C21 C20 1.381(8) . C21 C22 1.386(7) . C21 C24 1.508(7) . C10 C9 1.392(7) . C10 C11 1.494(7) . C11 C12 1.388(8) . C11 C16 1.391(7) . C12 C13 1.374(9) . C12 H12 0.9300 . C7 C8 1.393(7) . C7 H7 0.9300 . C1 H1 0.9300 . C8 C9 1.393(8) . C8 C18 1.494(6) . C9 H9 0.9300 . C20 C19 1.391(7) . C20 H20 0.9300 . C22 C23 1.383(7) . C22 H22 0.9300 . C23 C18 1.385(8) . C23 H23 0.9300 . C18 C19 1.399(7) . C5 C4 1.370(9) . C5 H5 0.9300 . C14 C15 1.368(10) . C14 C13 1.395(9) . C14 C17 1.449(9) . N3 C17 1.135(9) . C13 H13 0.9300 . C19 H19 0.9300 . C3 C4 1.374(8) . C3 H3 0.9300 . C16 C15 1.411(10) . C16 H16 0.9300 . C4 H4 0.9300 . C15 H15 0.9300 . loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 C10 N2 C6 C7 1.0(7) . C10 N2 C6 C2 -179.5(4) . N2 C6 C2 C1 -14.6(7) . C7 C6 C2 C1 165.0(5) . N2 C6 C2 C3 163.5(5) . C7 C6 C2 C3 -17.0(8) . C6 N2 C10 C9 -0.8(7) . C6 N2 C10 C11 -179.3(4) . N2 C10 C11 C12 14.2(7) . C9 C10 C11 C12 -164.3(5) . N2 C10 C11 C16 -164.3(6) . C9 C10 C11 C16 17.2(8) . C16 C11 C12 C13 -3.4(9) . C10 C11 C12 C13 178.1(5) . N2 C6 C7 C8 -0.1(7) . C2 C6 C7 C8 -179.6(4) . C5 N1 C1 C2 0.7(8) . Co1 N1 C1 C2 -171.6(4) . C3 C2 C1 N1 0.9(8) . C6 C2 C1 N1 179.1(5) . C6 C7 C8 C9 -1.1(7) . C6 C7 C8 C18 176.3(4) . Co1 O1 C24 O2 -8.6(6) 7 Co1 O1 C24 C21 171.4(3) 7 C20 C21 C24 O2 -155.3(6) . C22 C21 C24 O2 25.7(8) . C20 C21 C24 O1 24.7(7) . C22 C21 C24 O1 -154.3(5) . N2 C10 C9 C8 -0.4(7) . C11 C10 C9 C8 178.1(4) . C7 C8 C9 C10 1.3(7) . C18 C8 C9 C10 -176.0(5) . C22 C21 C20 C19 -1.6(8) . C24 C21 C20 C19 179.4(5) . C20 C21 C22 C23 -0.2(8) . C24 C21 C22 C23 178.8(5) . C21 C22 C23 C18 0.9(9) . C22 C23 C18 C19 0.2(8) . C22 C23 C18 C8 -174.8(5) . C7 C8 C18 C23 27.2(7) . C9 C8 C18 C23 -155.6(5) . C7 C8 C18 C19 -147.8(5) . C9 C8 C18 C19 29.4(7) . C1 N1 C5 C4 -2.3(9) . Co1 N1 C5 C4 170.1(5) . C11 C12 C13 C14 2.1(9) . C15 C14 C13 C12 -0.1(9) . C17 C14 C13 C12 179.1(6) . C21 C20 C19 C18 2.7(8) . C23 C18 C19 C20 -2.0(8) . C8 C18 C19 C20 173.1(5) . C1 C2 C3 C4 -1.0(9) . C6 C2 C3 C4 -179.1(6) . C12 C11 C16 C15 2.6(10) . C10 C11 C16 C15 -178.9(6) . N1 C5 C4 C3 2.2(10) . C2 C3 C4 C5 -0.4(10) . C13 C14 C15 C16 -0.7(11) . C17 C14 C15 C16 -179.8(7) . C11 C16 C15 C14 -0.6(12) . loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons 1 0.250 0.000 0.565 322.0 80.8 2 0.750 0.000 0.065 322.0 80.8 3 0.500 0.250 0.717 322.0 76.7 4 1.000 0.250 0.217 322.0 76.7 5 0.250 0.500 0.451 322.0 80.8 6 0.750 0.500 0.951 322.0 80.8 7 0.500 0.750 0.217 322.0 76.7 8 1.000 0.750 0.717 322.0 76.7